Calcium in PDB 1tx6: Trypsin:Bbi Complex

The structure of Trypsin:Bbi Complex, PDB code: 1tx6 was solved by H.K.Song, E.Y.Park, J.A.Kim, H.W.Kim, Y.S.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.208, 88.539, 203.890, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 27.4

The binding sites of Calcium atom in the Trypsin:Bbi Complex (pdb code 1tx6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Trypsin:Bbi Complex, PDB code: 1tx6:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Trypsin:Bbi Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin:Bbi Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1300 b:76.8 occ:1.00 OE2 A:GLU80 2.7 29.1 1.0 O A:ASN72 2.7 30.4 1.0 O A:VAL75 2.8 30.8 1.0 O A:HOH1385 2.8 69.4 1.0 OE1 A:GLU70 2.8 32.5 1.0 O A:HOH1392 2.8 20.0 1.0 CD A:GLU70 3.4 31.5 1.0 CG A:GLU80 3.5 32.2 1.0 CD A:GLU80 3.5 28.3 1.0 OE2 A:GLU70 3.5 35.5 1.0 C A:ASN72 3.6 29.0 1.0 C A:VAL75 3.8 30.3 1.0 CG A:GLU77 4.0 45.1 1.0 N A:GLU77 4.1 33.8 1.0 N A:ASN72 4.1 27.8 1.0 O A:HOH1362 4.1 35.8 1.0 N A:HIS71 4.4 25.9 1.0 CA A:LEU76 4.4 29.5 1.0 N A:ILE73 4.4 28.8 1.0 CA A:ASN72 4.4 27.0 1.0 CB A:GLU77 4.5 41.5 1.0 CA A:ILE73 4.5 29.3 1.0 N A:LEU76 4.5 30.1 1.0 OE1 A:GLU77 4.6 47.5 1.0 N A:VAL75 4.6 29.4 1.0 CG A:GLU70 4.7 29.9 1.0 C A:LEU76 4.7 31.0 1.0 CB A:ASN72 4.7 25.9 1.0 CD A:GLU77 4.7 45.9 1.0 OE1 A:GLU80 4.7 27.3 1.0 CA A:VAL75 4.7 30.3 1.0 CA A:GLU70 4.8 24.0 1.0 C A:ILE73 4.8 28.5 1.0 CB A:GLU80 4.9 32.7 1.0 CA A:GLU77 4.9 39.1 1.0 CB A:GLU70 4.9 25.2 1.0

Calcium binding site 2 out of 4 in the Trypsin:Bbi Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Trypsin:Bbi Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca2300 b:60.4 occ:1.00 OE2 B:GLU80 2.8 42.7 1.0 O B:VAL75 2.8 40.7 1.0 O B:ASN72 2.9 39.6 1.0 OE2 B:GLU70 2.9 43.8 1.0 O B:HOH2408 2.9 34.0 1.0 OE1 B:GLU77 3.2 57.4 1.0 CD B:GLU70 3.5 45.2 1.0 O B:HOH2371 3.5 56.2 1.0 OE1 B:GLU70 3.6 45.2 1.0 N B:GLU77 3.7 47.4 1.0 C B:VAL75 3.7 39.4 1.0 CG B:GLU77 3.8 54.5 1.0 CD B:GLU80 3.8 46.2 1.0 CD B:GLU77 3.9 57.8 1.0 C B:ASN72 3.9 39.2 1.0 CB B:GLU77 4.0 51.1 1.0 CA B:LEU76 4.0 42.8 1.0 CG B:GLU80 4.1 47.6 1.0 C B:LEU76 4.2 45.8 1.0 N B:LEU76 4.3 40.3 1.0 O B:HOH2368 4.3 40.2 1.0 CA B:GLU77 4.5 49.1 1.0 N B:ASN72 4.5 39.9 1.0 CB B:GLU80 4.6 47.1 1.0 CG B:GLU70 4.7 44.4 1.0 CA B:ASN72 4.8 39.6 1.0 N B:HIS71 4.8 40.3 1.0 CA B:ILE73 4.8 37.8 1.0 N B:VAL75 4.8 40.2 1.0 N B:ILE73 4.8 37.9 1.0 CA B:VAL75 4.8 38.8 1.0 CA B:GLU70 4.9 42.3 1.0 OE1 B:GLU80 4.9 45.9 1.0 CB B:ASN72 4.9 41.0 1.0 OE2 B:GLU77 5.0 58.8 1.0

Calcium binding site 3 out of 4 in the Trypsin:Bbi Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Trypsin:Bbi Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca3300 b:72.8 occ:1.00 OE1 C:GLU70 2.7 39.5 1.0 O C:ASN72 2.7 39.6 1.0 O C:HOH3367 2.8 26.3 1.0 O C:VAL75 2.8 35.5 1.0 CD C:GLU80 3.2 50.5 1.0 OE1 C:GLU80 3.2 53.4 1.0 O C:HOH3355 3.3 24.3 1.0 C C:ASN72 3.4 38.1 1.0 CD C:GLU70 3.5 38.1 1.0 CG C:GLU80 3.5 50.2 1.0 OE2 C:GLU80 3.6 51.9 1.0 OE2 C:GLU70 3.7 37.6 1.0 N C:ASN72 3.8 36.8 1.0 O C:HOH3379 3.9 39.0 1.0 C C:VAL75 4.0 36.7 1.0 CA C:ASN72 4.1 37.0 1.0 N C:HIS71 4.1 33.4 1.0 N C:GLU77 4.2 43.5 1.0 N C:ILE73 4.2 38.1 1.0 CA C:ILE73 4.4 37.6 1.0 CB C:GLU77 4.5 47.7 1.0 CB C:ASN72 4.5 34.6 1.0 CG C:GLU77 4.6 49.1 1.0 CA C:GLU70 4.7 33.5 1.0 C C:HIS71 4.7 36.4 1.0 CA C:LEU76 4.7 38.0 1.0 CG C:GLU70 4.7 36.4 1.0 N C:VAL75 4.7 36.4 1.0 N C:LEU76 4.8 36.5 1.0 C C:ILE73 4.8 36.6 1.0 CA C:VAL75 4.9 36.3 1.0 CD C:GLU77 4.9 51.8 1.0 CA C:HIS71 4.9 35.9 1.0 C C:LEU76 4.9 40.4 1.0 CB C:GLU80 5.0 47.9 1.0 C C:GLU70 5.0 33.2 1.0 CB C:GLU70 5.0 33.4 1.0 CA C:GLU77 5.0 46.1 1.0

Calcium binding site 4 out of 4 in the Trypsin:Bbi Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Trypsin:Bbi Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca4300 b:49.8 occ:1.00 OE1 D:GLU70 2.6 21.4 1.0 O D:VAL75 2.6 26.8 1.0 O D:ASN72 2.7 27.4 1.0 OE1 D:GLU80 2.7 26.9 1.0 OE2 D:GLU77 3.1 43.2 1.0 CD D:GLU70 3.4 25.4 1.0 CD D:GLU80 3.5 29.8 1.0 C D:ASN72 3.5 26.0 1.0 CG D:GLU80 3.6 28.7 1.0 OE2 D:GLU70 3.7 27.3 1.0 C D:VAL75 3.7 26.3 1.0 CG D:GLU77 3.8 39.0 1.0 CD D:GLU77 3.9 41.0 1.0 N D:GLU77 3.9 29.4 1.0 O D:HOH4414 4.0 32.2 1.0 N D:ASN72 4.2 26.5 1.0 CB D:GLU77 4.2 34.2 1.0 N D:ILE73 4.3 26.9 1.0 CA D:ILE73 4.3 27.2 1.0 CA D:LEU76 4.3 27.1 1.0 CA D:ASN72 4.4 24.9 1.0 N D:LEU76 4.4 25.7 1.0 N D:VAL75 4.5 27.1 1.0 C D:LEU76 4.5 27.3 1.0 N D:HIS71 4.6 25.1 1.0 CA D:VAL75 4.7 27.0 1.0 C D:ILE73 4.7 27.2 1.0 CA D:GLU77 4.7 32.2 1.0 CB D:ASN72 4.7 22.1 1.0 OE2 D:GLU80 4.7 28.9 1.0 CG D:GLU70 4.8 22.9 1.0 CA D:GLU70 4.9 22.6 1.0

E.Y.Park, J.A.Kim, H.W.Kim, Y.S.Kim, H.K.Song. Crystal Structure of the Bowman-Birk Inhibitor From Barley Seeds in Ternary Complex with Porcine Trypsin J.Mol.Biol. V. 343 173 2004.
ISSN: ISSN 0022-2836
PubMed: 15381428
DOI: 10.1016/J.JMB.2004.08.027